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IBS-ZINC02147712

 MMsINC code: MMs01795298
Type: Neutral
Formula: C27H27NO7S
SMILES:   S(=O)(=O)(NCCCCCC(Oc1cc2OC(=O)c3cc(OC)ccc3-c2cc1)=O)c1ccc(cc
1)C
InChI:   InChI=1/C27H27NO7S/c1-18-7-11-21(12-8-18)36(31,32)28-15-5-3-4-6-26(29)34-20-10-14-23-22-13-9-19(33-2)16-24(22)27(30)35-25(23)17-20/h7-14,16-17,28H,3-6,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.579 g/mol  logS: -7.68157  SlogP: 4.64752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293553  Sterimol/B1: 2.34626  Sterimol/B2: 2.98346  Sterimol/B3: 5.49059
  Sterimol/B4: 7.52254  Sterimol/L: 27.5459 
 
 Surface and Volume Properties
  Accessible surface: 842.675  Positive charged surface: 503.404  Negative charged surface: 329.479  Volume: 464.75
  Hydrophobic surface: 655.182  Hydrophilic surface: 187.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.